N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide

C32H34FN9O — CID 54760201

IUPACN-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide
SMILESCC(C)n1c(Nc2ccc(C(=O)Nc3cccc(F)c3)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H34FN9O/c1-21(2)42-29-28(20-34-31(39-29)36-24-11-13-27(14-12-24)41-17-15-40(3)16-18-41)38-32(42)37-25-9-7-22(8-10-25)30(43)35-26-6-4-5-23(33)19-26/h4-14,19-21H,15-18H2,1-3H3,(H,35,43)(H,37,38)(H,34,36,39)
InChIKeyIKULNRLYMKMRGA-UHFFFAOYSA-N
MW579.68 g/mol
LogP6.04
Rot. Bonds8

About N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide

N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide (PubChem CID 54760201) has the molecular formula C32H34FN9O and a molecular weight of 579.68 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide
PubChem CID54760201
Molecular FormulaC32H34FN9O
Molecular Weight579.68 g/mol
Exact Mass579.29
IUPAC NameN-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide
SMILESCC(C)n1c(Nc2ccc(C(=O)Nc3cccc(F)c3)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H34FN9O/c1-21(2)42-29-28(20-34-31(39-29)36-24-11-13-27(14-12-24)41-17-15-40(3)16-18-41)38-32(42)37-25-9-7-22(8-10-25)30(43)35-26-6-4-5-23(33)19-26/h4-14,19-21H,15-18H2,1-3H3,(H,35,43)(H,37,38)(H,34,36,39)
InChIKeyIKULNRLYMKMRGA-UHFFFAOYSA-N
XLogP6.04
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide?
The IUPAC name of N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide (CID 54760201) is N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide is CC(C)n1c(Nc2ccc(C(=O)Nc3cccc(F)c3)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide?
The InChIKey is IKULNRLYMKMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O/c1-21(2)42-29-28(20-34-31(39-29)36-24-11-13-27(14-12-24)41-17-15-40(3)16-18-41)38-32(42)37-25-9-7-22(8-10-25)30(43)35-26-6-4-5-23(33)19-26/h4-14,19-21H,15-18H2,1-3H3,(H,35,43)(H,37,38)(H,34,36,39).
What are the key properties of N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide?
N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide has a molecular weight of 579.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]benzamide is sourced from PubChem (CID 54760201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).